ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate

C7H10F2O2S — CID 99983069

IUPACethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate
SMILESC=CCSC(F)(F)C(=O)OCC
InChIInChI=1S/C7H10F2O2S/c1-3-5-12-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3
InChIKeyDYPVAHQPJUPPIS-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate

ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate (PubChem CID 99983069) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate
PubChem CID99983069
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate
SMILESC=CCSC(F)(F)C(=O)OCC
InChIInChI=1S/C7H10F2O2S/c1-3-5-12-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3
InChIKeyDYPVAHQPJUPPIS-UHFFFAOYSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate (CID 99983069) is ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate is C=CCSC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate?
The InChIKey is DYPVAHQPJUPPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c1-3-5-12-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3.
What are the key properties of ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate?
ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate has a molecular weight of 196.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-prop-2-enylsulfanylacetate is sourced from PubChem (CID 99983069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).